Combined Theoretical and Experimental Approach to the Discovery of Electrochemically Active Mixed Polyanionic Phosphatonitrates, AFePO₄NO₃ (A = NH₄/Li, K)
A new class of mixed polyanionic transition metal phosphatonitrate with the general formula AFePO4NO3 (A = NH4/Li, K) has been synthesized following a computational predictive study based on DFT calculations. Structures of the crystalline products have been solved through synchrotron powder XRD and single-crystal XRD techniques. This class of materials exhibits the rare coordination of PO4 3- and NO3 - to a single transition metal center and is structurally related to the rare mineral bonshtedtite (Na3FePO4CO3), which has been used as the initial model for predicting phosphatonitrates. (NH4)1-xLixFePO4NO3 has been found to be capable of reversible electrochemical Li- and Na-ion intercalation in the potential range 2.0-4.2 V at a theoretical capacity of ca. 116 mAh·g-1. Various aspects of structural, chemical/electrochemical, and spectroscopic features of AFePO4NO3 have been discussed in this article.
H. Y. Asl and A. Choudhury, "Combined Theoretical and Experimental Approach to the Discovery of Electrochemically Active Mixed Polyanionic Phosphatonitrates, AFePO₄NO₃ (A = NH₄/Li, K)," Chemistry of Materials, vol. 28, no. 14, pp. 5029-5036, American Chemical Society (ACS), Jul 2016.
The definitive version is available at https://doi.org/10.1021/acs.chemmater.6b01755
Keywords and Phrases
Single crystals; Experimental approaches; General formulas; Ion intercalation; Single crystal XRD; Spectroscopic features; Synchrotron powder XRD; Theoretical capacity; Transition-metal centers; Transition metals
International Standard Serial Number (ISSN)
Article - Journal
© 2016 American Chemical Society (ACS), All rights reserved.
01 Jul 2016